5-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C80H92N10O13 — CID 118722310

IUPAC5-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESC[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIInChI=1S/C80H92N10O13/c1-52(74(94)87-67(76(96)84-50-54-23-11-6-12-24-54)49-80(101)64-27-18-19-28-65(64)88-79(80)100)85-77(97)66(45-53-32-37-59(38-33-53)102-51-55-25-13-7-14-26-55)86-72(93)31-17-10-21-43-82-70(91)29-15-8-20-42-81-71(92)30-16-9-22-44-83-75(95)56-34-39-60(63(46-56)78(98)99)73-61-40-35-57(89(2)3)47-68(61)103-69-48-58(90(4)5)36-41-62(69)73/h6-7,11-14,18-19,23-28,32-41,46-48,52,66-67,101H,8-10,15-17,20-22,29-31,42-45,49-51H2,1-5H3,(H8-,81,82,83,84,85,86,87,88,91,92,93,94,95,96,97,98,99,100)/t52-,66-,67-,80+/m0/s1
InChIKeyAWKBSNYWCGTXKB-SUNKVDCXSA-N
MW1401.67 g/mol
LogP7.15
Rot. Bonds37

About 5-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 118722310) has the molecular formula C80H92N10O13 and a molecular weight of 1401.67 g/mol. Its IUPAC name is 5-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

Compound Name5-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
PubChem CID118722310
Molecular FormulaC80H92N10O13
Molecular Weight1401.67 g/mol
Exact Mass1400.68
IUPAC Name5-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESC[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIInChI=1S/C80H92N10O13/c1-52(74(94)87-67(76(96)84-50-54-23-11-6-12-24-54)49-80(101)64-27-18-19-28-65(64)88-79(80)100)85-77(97)66(45-53-32-37-59(38-33-53)102-51-55-25-13-7-14-26-55)86-72(93)31-17-10-21-43-82-70(91)29-15-8-20-42-81-71(92)30-16-9-22-44-83-75(95)56-34-39-60(63(46-56)78(98)99)73-61-40-35-57(89(2)3)47-68(61)103-69-48-58(90(4)5)36-41-62(69)73/h6-7,11-14,18-19,23-28,32-41,46-48,52,66-67,101H,8-10,15-17,20-22,29-31,42-45,49-51H2,1-5H3,(H8-,81,82,83,84,85,86,87,88,91,92,93,94,95,96,97,98,99,100)/t52-,66-,67-,80+/m0/s1
InChIKeyAWKBSNYWCGTXKB-SUNKVDCXSA-N
XLogP7.15
TPSA321.78 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001401.67
LogP ≤ 57.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The IUPAC name of 5-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 118722310) is 5-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.
What is the SMILES notation for 5-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The canonical SMILES for 5-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1.
What is the InChIKey of 5-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The InChIKey is AWKBSNYWCGTXKB-SUNKVDCXSA-N. The full InChI is InChI=1S/C80H92N10O13/c1-52(74(94)87-67(76(96)84-50-54-23-11-6-12-24-54)49-80(101)64-27-18-19-28-65(64)88-79(80)100)85-77(97)66(45-53-32-37-59(38-33-53)102-51-55-25-13-7-14-26-55)86-72(93)31-17-10-21-43-82-70(91)29-15-8-20-42-81-71(92)30-16-9-22-44-83-75(95)56-34-39-60(63(46-56)78(98)99)73-61-40-35-57(89(2)3)47-68(61)103-69-48-58(90(4)5)36-41-62(69)73/h6-7,11-14,18-19,23-28,32-41,46-48,52,66-67,101H,8-10,15-17,20-22,29-31,42-45,49-51H2,1-5H3,(H8-,81,82,83,84,85,86,87,88,91,92,93,94,95,96,97,98,99,100)/t52-,66-,67-,80+/m0/s1.
What are the key properties of 5-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
5-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 1401.67 g/mol, XLogP of 7.15, 37 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[6-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 118722310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).